3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole

C21H24N2O4S2 — CID 135064491

IUPAC3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole
SMILESCCc1nn(S(=O)(=O)c2ccc(C)cc2)c(CC)c1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O4S2/c1-5-19-21(28(24,25)17-11-7-15(3)8-12-17)20(6-2)23(22-19)29(26,27)18-13-9-16(4)10-14-18/h7-14H,5-6H2,1-4H3
InChIKeyCXKLORMPCQNIPP-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.69
Rot. Bonds6

About 3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole

3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole (PubChem CID 135064491) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole
PubChem CID135064491
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole
SMILESCCc1nn(S(=O)(=O)c2ccc(C)cc2)c(CC)c1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O4S2/c1-5-19-21(28(24,25)17-11-7-15(3)8-12-17)20(6-2)23(22-19)29(26,27)18-13-9-16(4)10-14-18/h7-14H,5-6H2,1-4H3
InChIKeyCXKLORMPCQNIPP-UHFFFAOYSA-N
XLogP3.69
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole
CID 261702
1-{[3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazol-4-yl]sulfonyl}azepane
CID 16029697
1-((3,5-dimethyl-1-tosyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 16029699
1-{[3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazol-4-yl]sulfonyl}-4-methylpiperidine
CID 16034699
1-((4-fluorophenyl)sulfonyl)-3,5-dimethyl-4-(p-tolylthio)-1H-pyrazole
CID 1536491
3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-methylsulfanylpyrazole
CID 2808054
1-({3,5-dimethyl-1-[4-(propan-2-yl)benzenesulfonyl]-1H-pyrazol-4-yl}sulfonyl)piperidine
CID 16029739
4-(4-Fluorophenyl)sulfonyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
CID 162412603
3,5-dimethyl-4-[(4-methylphenyl)thio]-1-[(2-nitrophenyl)sulfonyl]-1H-pyrazole
CID 4110383
3,4,5-trimethyl-1-tosyl-1H-pyrazole
CID 6464030
3-Methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
CID 70671351
3,5-dimethyl-4-(phenylthio)-1-((2,4,6-triisopropylphenyl)sulfonyl)-1H-pyrazole
CID 2136470

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
The IUPAC name of 3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole (CID 135064491) is 3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
The canonical SMILES for 3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole is CCc1nn(S(=O)(=O)c2ccc(C)cc2)c(CC)c1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
The InChIKey is CXKLORMPCQNIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-5-19-21(28(24,25)17-11-7-15(3)8-12-17)20(6-2)23(22-19)29(26,27)18-13-9-16(4)10-14-18/h7-14H,5-6H2,1-4H3.
What are the key properties of 3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole has a molecular weight of 432.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole is sourced from PubChem (CID 135064491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).